CID 456879

1-octyl-5-(4-nitrophenyl)pyrrol-3-yl 4-methylpiperazinyl ketone

Structural Information

Molecular Formula
C25H36N4O3
SMILES
CCCCCCCCN1C(=C(C=C1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)N3CCN(CC3)C)C
InChI
InChI=1S/C25H36N4O3/c1-4-5-6-7-8-9-14-28-20(2)23(25(30)27-17-15-26(3)16-18-27)19-24(28)21-10-12-22(13-11-21)29(31)32/h10-13,19H,4-9,14-18H2,1-3H3
InChIKey
WQYDSGLQINJHDX-UHFFFAOYSA-N
Compound name
[2-methyl-5-(4-nitrophenyl)-1-octylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.27875 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.28603 214.0
[M+Na]+ 463.26797 216.1
[M-H]- 439.27147 218.7
[M+NH4]+ 458.31257 219.9
[M+K]+ 479.24191 206.2
[M+H-H2O]+ 423.27601 206.7
[M+HCOO]- 485.27695 228.6
[M+CH3COO]- 499.29260 228.1
[M+Na-2H]- 461.25342 210.6
[M]+ 440.27820 212.4
[M]- 440.27930 212.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.